N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine

C25H31NO2S — CID 19917144

IUPACN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine
SMILESCCN(CC#CC#CC(C)(C)C)CCOCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C25H31NO2S/c1-5-26(14-8-6-7-13-25(2,3)4)15-16-27-17-18-28-24-11-9-10-22(20-24)23-12-19-29-21-23/h9-12,19-21H,5,14-18H2,1-4H3
InChIKeyPLTGFOLXABEJNS-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.19
Rot. Bonds10

About N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine

N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine (PubChem CID 19917144) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine.

Molecular Properties

Compound NameN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine
PubChem CID19917144
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC NameN-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine
SMILESCCN(CC#CC#CC(C)(C)C)CCOCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C25H31NO2S/c1-5-26(14-8-6-7-13-25(2,3)4)15-16-27-17-18-28-24-11-9-10-22(20-24)23-12-19-29-21-23/h9-12,19-21H,5,14-18H2,1-4H3
InChIKeyPLTGFOLXABEJNS-UHFFFAOYSA-N
XLogP5.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
CID 54281296
N'-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N'-ethyl-N-methyl-N-[2-(3-thiophen-3-ylphenoxy)ethyl]ethane-1,2-diamine
CID 19917127
2-[2-(3-thiophen-3-ylphenoxy)ethoxy]acetaldehyde
CID 54097921
N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 173375804
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
(E)-N-ethyl-6-methoxy-6-methyl-N-[2-[1-(3-thiophen-3-ylphenoxy)propan-2-yloxy]ethyl]hept-2-en-4-yn-1-amine
CID 19917083
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylprop-2-enoxy)ethoxy]ethyl]hept-4-yn-1-amine
CID 67892751
3-(3-pent-4-enoxyphenyl)thiophene
CID 19086978
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
2-(3-tert-butylphenoxy)-N,N-diethylethanamine
CID 20619676
N-ethyl-2-[2-(3-thiophen-3-ylphenoxy)ethylsulfanyl]ethanamine
CID 19917000

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine?
The IUPAC name of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine (CID 19917144) is N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine.
What is the SMILES notation for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine?
The canonical SMILES for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine is CCN(CC#CC#CC(C)(C)C)CCOCCOc1cccc(-c2ccsc2)c1.
What is the InChIKey of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine?
The InChIKey is PLTGFOLXABEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-5-26(14-8-6-7-13-25(2,3)4)15-16-27-17-18-28-24-11-9-10-22(20-24)23-12-19-29-21-23/h9-12,19-21H,5,14-18H2,1-4H3.
What are the key properties of N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine?
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine has a molecular weight of 409.60 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine is sourced from PubChem (CID 19917144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).